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	hartrees
Energy at 0K	-270.630546
Energy at 298.15K
HF Energy	-270.328578
Nuclear repulsion energy	258.068747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3207	4.55
2	A₁	3196	3196	58.16
3	A₁	3166	3166	5.00
4	A₁	3160	3160	6.31
5	A₁	1624	1624	1.05
6	A₁	1568	1568	13.74
7	A₁	1493	1493	6.84
8	A₁	1300	1300	1.12
9	A₁	1204	1204	3.49
10	A₁	977	977	2.74
11	A₁	917	917	0.65
12	A₁	857	857	0.20
13	A₁	447	447	0.23
14	A₂	955	955	0.00
15	A₂	828	828	0.00
16	A₂	737	737	0.00
17	A₂	556	556	0.00
18	A₂	146	146	0.00
19	B₁	993	993	0.00
20	B₁	952	952	0.26
21	B₁	756	756	2.48
22	B₁	650	650	86.22
23	B₁	498	498	47.20
24	B₁	287	287	0.01
25	B₂	3198	3198	47.53
26	B₂	3182	3182	20.68
27	B₂	3159	3159	4.79
28	B₂	1709	1709	3.77
29	B₂	1501	1501	4.34
30	B₂	1430	1430	0.00
31	B₂	1323	1323	0.08
32	B₂	1275	1275	0.05
33	B₂	976	976	6.49
34	B₂	912	912	1.41
35	B₂	420	420	0.58
36	B₂	425i	425i	26.74

Atom	y (Å)	z (Å)
C1	0.000	1.610
C2	1.262	1.023
C3	-1.262	1.023
C4	1.569	-0.378
C5	-1.569	-0.378
C6	0.724	-1.450
C7	-0.724	-1.450
H8	0.000	2.698
H9	2.112	1.696
H10	-2.112	1.696
H11	2.630	-0.613
H12	-2.630	-0.613
H13	1.187	-2.431
H14	-1.187	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3919	1.3919	2.5329	2.5329	3.1444	3.1444	1.0878	2.1137	2.1137	3.4441	3.4441	4.2126	4.2126
C2	1.3919		2.5236	1.4345	3.1582	2.5301	3.1713	2.0973	1.0842	3.4402	2.1329	4.2218	3.4551	4.2344
C3	1.3919	2.5236		3.1582	1.4345	3.1713	2.5301	2.0973	3.4402	1.0842	4.2218	2.1329	4.2344	3.4551
C4	2.5329	1.4345	3.1582		3.1371	1.3638	2.5306	3.4534	2.1441	4.2247	1.0871	4.2051	2.0881	3.4365
C5	2.5329	3.1582	1.4345	3.1371		2.5306	1.3638	3.4534	4.2247	2.1441	4.2051	1.0871	3.4365	2.0881
C6	3.1444	2.5301	3.1713	1.3638	2.5306		1.4485	4.2105	3.4377	4.2351	2.0811	3.4569	1.0856	2.1490
C7	3.1444	3.1713	2.5301	2.5306	1.3638	1.4485		4.2105	4.2351	3.4377	3.4569	2.0811	2.1490	1.0856
H8	1.0878	2.0973	2.0973	3.4534	3.4534	4.2105	4.2105		2.3378	2.3378	4.2289	4.2289	5.2652	5.2652
H9	2.1137	1.0842	3.4402	2.1441	4.2247	3.4377	4.2351	2.3378		4.2239	2.3665	5.2742	4.2295	5.2837
H10	2.1137	3.4402	1.0842	4.2247	2.1441	4.2351	3.4377	2.3378	4.2239		5.2742	2.3665	5.2837	4.2295
H11	3.4441	2.1329	4.2218	1.0871	4.2051	2.0811	3.4569	4.2289	2.3665	5.2742		5.2599	2.3209	4.2280
H12	3.4441	4.2218	2.1329	4.2051	1.0871	3.4569	2.0811	4.2289	5.2742	2.3665	5.2599		4.2280	2.3209
H13	4.2126	3.4551	4.2344	2.0881	3.4365	1.0856	2.1490	5.2652	4.2295	5.2837	2.3209	4.2280		2.3745
H14	4.2126	4.2344	3.4551	3.4365	2.0881	2.1490	1.0856	5.2652	5.2837	4.2295	4.2280	2.3209	2.3745

Number	Element	Mulliken
1	C	-0.152
2	C	-0.247
3	C	-0.247
4	C	-0.171
5	C	-0.171
6	C	-0.210
7	C	-0.210
8	H	0.202
9	H	0.199
10	H	0.199
11	H	0.202
12	H	0.202
13	H	0.201
14	H	0.201

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: B2PLYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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<r²>	186.352
(<r²>)^1/2	13.651

All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)